(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H26N4O2 — CID 1025141

IUPAC(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
InChIInChI=1S/C25H26N4O2/c1-28(2)29-21-13-18(16-8-5-4-6-9-16)14-22(30)24(21)23(20(15-26)25(29)27)17-10-7-11-19(12-17)31-3/h4-12,18,23H,13-14,27H2,1-3H3/t18-,23-/m0/s1
InChIKeyDWGXOSNILUMTSH-MBSDFSHPSA-N
MW414.51 g/mol
LogP3.67
Rot. Bonds4

About (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1025141) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1025141
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
InChIInChI=1S/C25H26N4O2/c1-28(2)29-21-13-18(16-8-5-4-6-9-16)14-22(30)24(21)23(20(15-26)25(29)27)17-10-7-11-19(12-17)31-3/h4-12,18,23H,13-14,27H2,1-3H3/t18-,23-/m0/s1
InChIKeyDWGXOSNILUMTSH-MBSDFSHPSA-N
XLogP3.67
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23889145
2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024472
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024629
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012577

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1025141) is (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1.
What is the InChIKey of (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DWGXOSNILUMTSH-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-28(2)29-21-13-18(16-8-5-4-6-9-16)14-22(30)24(21)23(20(15-26)25(29)27)17-10-7-11-19(12-17)31-3/h4-12,18,23H,13-14,27H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1025141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).